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TiAl Intermetallic: Electronic Structure and Chemical Shifts
AbstractFirst-principles calculations of the electronic structure of γ-TiAl intermetallic are performed in comparison with pure Ti and Al....
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CSI-LSTM: a web server to predict protein secondary structure using bidirectional long short term memory and NMR chemical shifts
Protein secondary structure provides rich structural information, hence the description and understanding of protein structure relies heavily on it....
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Comparative analysis of 13C chemical shifts of β-sheet amyloid proteins and outer membrane proteins
Cross-β amyloid fibrils and membrane-bound β-barrels are two important classes of β-sheet proteins. To investigate whether there are systematic...
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NMR detection and conformational dependence of two, three, and four-bond isotope shifts due to deuteration of backbone amides
NMR isotope shifts occur due to small differences in nuclear shielding when nearby atoms are different isotopes. For molecules dissolved in 1:1 H 2 O:D 2 ...
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The measurement of binding affinities by NMR chemical shift perturbation
We have carried out chemical shift perturbation titrations on three contrasting proteins. The resulting chemical shifts have been analysed to...
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Backbone chemical shift and secondary structure assignments for mouse siderocalin
The lipocalin protein family is a structurally conserved group of proteins with a variety of biological functions defined by their ability to bind...
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NMR chemical shift assignment of Drosophila odorant binding protein 44a in complex with 8(Z)-eicosenoic acid
The odorant binding protein, OBP44a is one of the most abundant proteins expressed in the brain of the develo** fruit fly Drosophila melanogaster ....
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Backbone and side chain chemical shift assignment of diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris, an organophosphorus-degrading enzyme
NMR chemical shift assignments are reported for backbone ( 15 N, 1 H) and partial side chain ( 13 Cα and β, side chain 1 H) atoms of diisopropyl...
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Solution NMR chemical shift assignment of apo and molybdate-bound ModA at two pHs
ModA is a soluble periplasmic molybdate-binding protein found in most gram-negative bacteria. It is part of the ABC transporter complex ModABC that...
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Analysis on influencing factors of detecting chemical oxygen demand in water by three-dimensional spectroscopy
This paper focuses on the standard chemical oxygen demand ( COD ) liquid and studies the impact of pH, nitrite nitrogen, nitrate nitrogen, heavy...
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NMR chemical shift assignments of RNA oligonucleotides to expand the RNA chemical shift database
RNAs play myriad functional and regulatory roles in the cell. Despite their significance, three-dimensional structure elucidation of RNA molecules...
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Chemical potential (in)dependence of hadron scatterings in the hadronic phase of QCD-like theories and its applications
We formulate a method for calculating the hadron-hadron scattering amplitudes at nonzero chemical potential ( μ ) in the hadronic phase at zero...
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Towards autonomous analysis of chemical exchange saturation transfer experiments using deep neural networks
Macromolecules often exchange between functional states on timescales that can be accessed with NMR spectroscopy and many NMR tools have been...
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Chemical shift assignments of calmodulin under standard conditions at neutral pH
The Ca 2+ sensor protein, calmodulin (CaM) is ubiquitously expressed in all cells where it binds to hundreds of different target proteins, including...
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Electronic Structure of the [Cu(Salen)] Complex and the Chemical State of Its Atoms Studied by Photoelectron Spectroscopy and Quantum-Chemical Calculations
AbstractThe electronic structure of the [Cu(Salen)] complex was studied and the chemical state of its atoms was characterized by X-ray and...
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Acceleration of Chemical Reactions in Hybrid One-Dimensional Photonic Crystals Based on High-Index Metamaterials
AbstractMetamaterials with highly tunable refractive indices greatly enhance light-matter interaction in one-dimensional photonic crystals. As has...
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A methyl-TROSY based 13C relaxation dispersion NMR experiment for studies of chemical exchange in proteins
A methyl Transverse Relaxation Optimized Spectroscopy (methyl-TROSY) based, multiple quantum (MQ) 13 C Carr-Purcell-Meiboom-Gill (CPMG) relaxation...
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Chemical Exchange Rate Study by NMR CPMG Method
Analysis of the NMR CPMG method is presented that enables direct sampling of the spectral-density function of the chemical exchange processes. The...
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A CEST NMR experiment to obtain glycine 1Hα chemical shifts in ‘invisible’ minor states of proteins
Chemical exchange saturation transfer (CEST) experiments are routinely used to study protein conformational exchange between a ‘visible’ major state...
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The Effect of Ultradispersion on the Chemical Shifts of the X-Ray K Lines in Copper and Manganese Oxides
AbstractThe results of the study of the shifts of the X-ray K α and K β lines of manganese and copper obtained for the nanoparticles of the oxides...
